MMsINC Database Search


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MMsINC code: MMs01491650

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(CC(OC(C(=O)c1ccccc1)c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C22H18O4/c23-20(16-25-19-14-8-3-9-15-19)26-22(18-12-6-2-7-13-18)21(24)17-10-4-1-5-11-17/h1-15,22H,16H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.601 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.71058	SlogP: 4.3283	Reactive groups: 1

Topological Properties
Globularity: 0.091365	Sterimol/B1: 2.52724	Sterimol/B2: 3.6551	Sterimol/B3: 4.21371
Sterimol/B4: 8.39891	Sterimol/L: 18.4066

Surface and Volume Properties
Accessible surface: 627.109	Positive charged surface: 336.975	Negative charged surface: 290.133	Volume: 338.625
Hydrophobic surface: 558.961	Hydrophilic surface: 68.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.